3-(7-bromo-5-methoxy-2,3-dihydroindol-1-yl)-5-chloro-1-(2-methylsulfanylethyl)pyrazin-2-one

C16H17BrClN3O2S — CID 10203004

IUPAC3-(7-bromo-5-methoxy-2,3-dihydroindol-1-yl)-5-chloro-1-(2-methylsulfanylethyl)pyrazin-2-one
SMILESCOc1cc(Br)c2c(c1)CCN2c1nc(Cl)cn(CCSC)c1=O
InChIInChI=1S/C16H17BrClN3O2S/c1-23-11-7-10-3-4-21(14(10)12(17)8-11)15-16(22)20(5-6-24-2)9-13(18)19-15/h7-9H,3-6H2,1-2H3
InChIKeyRYMXNSXRSZVIIS-UHFFFAOYSA-N
MW430.76 g/mol
LogP3.72
Rot. Bonds5

About 3-(7-bromo-5-methoxy-2,3-dihydroindol-1-yl)-5-chloro-1-(2-methylsulfanylethyl)pyrazin-2-one

3-(7-bromo-5-methoxy-2,3-dihydroindol-1-yl)-5-chloro-1-(2-methylsulfanylethyl)pyrazin-2-one (PubChem CID 10203004) has the molecular formula C16H17BrClN3O2S and a molecular weight of 430.76 g/mol. Its IUPAC name is 3-(7-bromo-5-methoxy-2,3-dihydroindol-1-yl)-5-chloro-1-(2-methylsulfanylethyl)pyrazin-2-one.

Molecular Properties

Compound Name3-(7-bromo-5-methoxy-2,3-dihydroindol-1-yl)-5-chloro-1-(2-methylsulfanylethyl)pyrazin-2-one
PubChem CID10203004
Molecular FormulaC16H17BrClN3O2S
Molecular Weight430.76 g/mol
Exact Mass428.99
IUPAC Name3-(7-bromo-5-methoxy-2,3-dihydroindol-1-yl)-5-chloro-1-(2-methylsulfanylethyl)pyrazin-2-one
SMILESCOc1cc(Br)c2c(c1)CCN2c1nc(Cl)cn(CCSC)c1=O
InChIInChI=1S/C16H17BrClN3O2S/c1-23-11-7-10-3-4-21(14(10)12(17)8-11)15-16(22)20(5-6-24-2)9-13(18)19-15/h7-9H,3-6H2,1-2H3
InChIKeyRYMXNSXRSZVIIS-UHFFFAOYSA-N
XLogP3.72
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.76
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-5-methoxy-2,3-dihydroindol-1-yl)-5-chloro-1-(2-methylsulfanylethyl)pyrazin-2-one?
The IUPAC name of 3-(7-bromo-5-methoxy-2,3-dihydroindol-1-yl)-5-chloro-1-(2-methylsulfanylethyl)pyrazin-2-one (CID 10203004) is 3-(7-bromo-5-methoxy-2,3-dihydroindol-1-yl)-5-chloro-1-(2-methylsulfanylethyl)pyrazin-2-one.
What is the SMILES notation for 3-(7-bromo-5-methoxy-2,3-dihydroindol-1-yl)-5-chloro-1-(2-methylsulfanylethyl)pyrazin-2-one?
The canonical SMILES for 3-(7-bromo-5-methoxy-2,3-dihydroindol-1-yl)-5-chloro-1-(2-methylsulfanylethyl)pyrazin-2-one is COc1cc(Br)c2c(c1)CCN2c1nc(Cl)cn(CCSC)c1=O.
What is the InChIKey of 3-(7-bromo-5-methoxy-2,3-dihydroindol-1-yl)-5-chloro-1-(2-methylsulfanylethyl)pyrazin-2-one?
The InChIKey is RYMXNSXRSZVIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClN3O2S/c1-23-11-7-10-3-4-21(14(10)12(17)8-11)15-16(22)20(5-6-24-2)9-13(18)19-15/h7-9H,3-6H2,1-2H3.
What are the key properties of 3-(7-bromo-5-methoxy-2,3-dihydroindol-1-yl)-5-chloro-1-(2-methylsulfanylethyl)pyrazin-2-one?
3-(7-bromo-5-methoxy-2,3-dihydroindol-1-yl)-5-chloro-1-(2-methylsulfanylethyl)pyrazin-2-one has a molecular weight of 430.76 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-5-methoxy-2,3-dihydroindol-1-yl)-5-chloro-1-(2-methylsulfanylethyl)pyrazin-2-one is sourced from PubChem (CID 10203004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).